Molecular docking studies of seven selected medicinal plants against non-small-cell lung cancer (NSCLC) against complex of ERK2 and catechol receptor

Abstract

There a growing interest in medicinal plants as alternative treatments against lung cancer, as their application provokes minor side effects compared to typical chemotherapy. This study entails the evaluation of the therapeutic potential of bioactive compounds from medicinal plants through their interaction with ERK2, an extracellular signal-regulated kinase 2, which becomes important in pathways of cancer signaling. Molecular docking studies were conducted with seven selected medicinal plants and consequently led to the identification of 41 bioactive compounds with potential inhibitory effects on the ERK2 receptor. Of these, seven compounds showed the most promising binding energies, namely Isovitexin from Fagopyrum esculentum, Chrysin-7-O-glucuronide from Oroxylum indicum, 2-methyl-3-methoxy anthraquinone from Oldenlandia diffusa, Creticoside A from Pteris multifida, Ginsenoside Rk2 from Panax ginseng, Diosmin from Scrophularia nodosa, and 5-Ocaffeoylquinic acid from Vernonia amygdalina with their corresponding binding energies -6.85, -7.66, -7.12, -8.78, -8.15, -5.63 and -5.83 kcal/mol, respectively. These findings suggest that these compounds from plant sources have great promise as chemotherapeutic drugs for lung cancer treatment.